1-[(2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

C26H24FN5O2 — CID 135234667

IUPAC1-[(2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(F)cc3)cc2)c2c(N)nccn12
InChIInChI=1S/C26H24FN5O2/c1-2-22(33)31-14-3-4-21(31)26-30-23(24-25(28)29-13-15-32(24)26)18-7-11-20(12-8-18)34-16-17-5-9-19(27)10-6-17/h2,5-13,15,21H,1,3-4,14,16H2,(H2,28,29)/t21-/m0/s1
InChIKeyNAFBQPOBRXGLIG-NRFANRHFSA-N
MW457.51 g/mol
LogP4.55
Rot. Bonds6

About 1-[(2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 135234667) has the molecular formula C26H24FN5O2 and a molecular weight of 457.51 g/mol. Its IUPAC name is 1-[(2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID135234667
Molecular FormulaC26H24FN5O2
Molecular Weight457.51 g/mol
Exact Mass457.19
IUPAC Name1-[(2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(F)cc3)cc2)c2c(N)nccn12
InChIInChI=1S/C26H24FN5O2/c1-2-22(33)31-14-3-4-21(31)26-30-23(24-25(28)29-13-15-32(24)26)18-7-11-20(12-8-18)34-16-17-5-9-19(27)10-6-17/h2,5-13,15,21H,1,3-4,14,16H2,(H2,28,29)/t21-/m0/s1
InChIKeyNAFBQPOBRXGLIG-NRFANRHFSA-N
XLogP4.55
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 51030870
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CID 146659124
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CID 720519
CID 720519
CID 2876085
CID 2876085
CID 44539087
CID 44539087
CID 134179257
CID 134179257
CID 134179269
CID 134179269
CID 134179283
CID 134179283
CID 134179286
CID 134179286
CID 134179296
CID 134179296
CID 134179300
CID 134179300
CID 134179301
CID 134179301

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 135234667) is 1-[(2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(F)cc3)cc2)c2c(N)nccn12.
What is the InChIKey of 1-[(2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is NAFBQPOBRXGLIG-NRFANRHFSA-N. The full InChI is InChI=1S/C26H24FN5O2/c1-2-22(33)31-14-3-4-21(31)26-30-23(24-25(28)29-13-15-32(24)26)18-7-11-20(12-8-18)34-16-17-5-9-19(27)10-6-17/h2,5-13,15,21H,1,3-4,14,16H2,(H2,28,29)/t21-/m0/s1.
What are the key properties of 1-[(2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 457.51 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[8-amino-1-[4-[(4-fluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135234667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).